2-[(2E,6E,10E,14E,18E,22E)-8,16-bis(benzenesulfonyl)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione

C63H78O6S2 — CID 171422850

IUPAC2-[(2E,6E,10E,14E,18E,22E)-8,16-bis(benzenesulfonyl)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC(/C(C)=C/CC/C(C)=C/CC(/C(C)=C/CC/C(C)=C/CC12C(=O)c3ccccc3C(=O)C1(C)C1C=CC2C1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C63H78O6S2/c1-45(2)22-18-23-46(3)24-19-25-47(4)36-40-58(70(66,67)54-30-12-10-13-31-54)50(7)28-20-26-48(5)37-41-59(71(68,69)55-32-14-11-15-33-55)51(8)29-21-27-49(6)42-43-63-53-39-38-52(44-53)62(63,9)60(64)56-34-16-17-35-57(56)61(63)65/h10-17,22,24,28-39,42,52-53,58-59H,18-21,23,25-27,40-41,43-44H2,1-9H3/b46-24+,47-36+,48-37+,49-42+,50-28+,51-29+
InChIKeyPUSMXPUFAONXLO-YYTMGKNYSA-N
MW995.44 g/mol
LogP15.88
Rot. Bonds24

About 2-[(2E,6E,10E,14E,18E,22E)-8,16-bis(benzenesulfonyl)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione

2-[(2E,6E,10E,14E,18E,22E)-8,16-bis(benzenesulfonyl)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione (PubChem CID 171422850) has the molecular formula C63H78O6S2 and a molecular weight of 995.44 g/mol. Its IUPAC name is 2-[(2E,6E,10E,14E,18E,22E)-8,16-bis(benzenesulfonyl)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione.

Molecular Properties

Compound Name2-[(2E,6E,10E,14E,18E,22E)-8,16-bis(benzenesulfonyl)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
PubChem CID171422850
Molecular FormulaC63H78O6S2
Molecular Weight995.44 g/mol
Exact Mass994.52
IUPAC Name2-[(2E,6E,10E,14E,18E,22E)-8,16-bis(benzenesulfonyl)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC(/C(C)=C/CC/C(C)=C/CC(/C(C)=C/CC/C(C)=C/CC12C(=O)c3ccccc3C(=O)C1(C)C1C=CC2C1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C63H78O6S2/c1-45(2)22-18-23-46(3)24-19-25-47(4)36-40-58(70(66,67)54-30-12-10-13-31-54)50(7)28-20-26-48(5)37-41-59(71(68,69)55-32-14-11-15-33-55)51(8)29-21-27-49(6)42-43-63-53-39-38-52(44-53)62(63,9)60(64)56-34-16-17-35-57(56)61(63)65/h10-17,22,24,28-39,42,52-53,58-59H,18-21,23,25-27,40-41,43-44H2,1-9H3/b46-24+,47-36+,48-37+,49-42+,50-28+,51-29+
InChIKeyPUSMXPUFAONXLO-YYTMGKNYSA-N
XLogP15.88
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.44
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2E,6E,10E,14E,18E,22E)-8,16-bis(benzenesulfonyl)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione with MolForge

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Related Compounds

(1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 171422854
(1S,8R)-4,5-dimethoxy-2-methyl-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 11798003
[(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane
CID 144605858
2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
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(2E)-4-(benzenesulfonyl)-3,7-dimethylocta-2,6-dien-1-ol
CID 13130131
2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
CID 53361119
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate
CID 89466477
4,5-dimethoxy-2-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 70392869
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene
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(4E)-2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid
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CID 156720953

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E,10E,14E,18E,22E)-8,16-bis(benzenesulfonyl)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione?
The IUPAC name of 2-[(2E,6E,10E,14E,18E,22E)-8,16-bis(benzenesulfonyl)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione (CID 171422850) is 2-[(2E,6E,10E,14E,18E,22E)-8,16-bis(benzenesulfonyl)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione.
What is the SMILES notation for 2-[(2E,6E,10E,14E,18E,22E)-8,16-bis(benzenesulfonyl)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione?
The canonical SMILES for 2-[(2E,6E,10E,14E,18E,22E)-8,16-bis(benzenesulfonyl)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(/C(C)=C/CC/C(C)=C/CC(/C(C)=C/CC/C(C)=C/CC12C(=O)c3ccccc3C(=O)C1(C)C1C=CC2C1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(2E,6E,10E,14E,18E,22E)-8,16-bis(benzenesulfonyl)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione?
The InChIKey is PUSMXPUFAONXLO-YYTMGKNYSA-N. The full InChI is InChI=1S/C63H78O6S2/c1-45(2)22-18-23-46(3)24-19-25-47(4)36-40-58(70(66,67)54-30-12-10-13-31-54)50(7)28-20-26-48(5)37-41-59(71(68,69)55-32-14-11-15-33-55)51(8)29-21-27-49(6)42-43-63-53-39-38-52(44-53)62(63,9)60(64)56-34-16-17-35-57(56)61(63)65/h10-17,22,24,28-39,42,52-53,58-59H,18-21,23,25-27,40-41,43-44H2,1-9H3/b46-24+,47-36+,48-37+,49-42+,50-28+,51-29+.
What are the key properties of 2-[(2E,6E,10E,14E,18E,22E)-8,16-bis(benzenesulfonyl)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione?
2-[(2E,6E,10E,14E,18E,22E)-8,16-bis(benzenesulfonyl)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione has a molecular weight of 995.44 g/mol, XLogP of 15.88, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E,10E,14E,18E,22E)-8,16-bis(benzenesulfonyl)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione is sourced from PubChem (CID 171422850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).